2-methyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 615789
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c(noc1CCNC(=O)C1N(Cc2c(C1)cccc2)C)c1cnccc1
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-25-13-16-6-3-2-5-14(16)11-17(25)20(26)22-10-8-18-23-19(24-27-18)15-7-4-9-21-12-15/h2-7,9,12,17H,8,10-11,13H2,1H3,(H,22,26)
• InChIKey: UFWVIIXHPDIFCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-methyl-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-methyl-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.940145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.70007366
• LogD (pH = 7.4): 1.9891573
• Log P: 2.1046495
• Molar Refractivity: 112.9684 cm^3
• Polarizability: 39.30739 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -3.48
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5